3,6-dimethyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 748474
• 分子式: C17H15N5O3S
• 平均质量: 369.3977
• 单一同位素质量: 369.08956037
• SMILES: c12c(onc2C)nc(cc1C(=O)NCc1nc(no1)Cc1sccc1)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)NCc1onc(n1)Cc1cccs1)C
• InChI: InChI=1S/C17H15N5O3S/c1-9-6-12(15-10(2)21-25-17(15)19-9)16(23)18-8-14-20-13(22-24-14)7-11-4-3-5-26-11/h3-6H,7-8H2,1-2H3,(H,18,23)
• InChIKey: OEGZVWBLJUUTLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: 3,6-dimethyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: 3,6-dimethyl-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}isoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4952545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0084293
• LogD (pH = 7.4): 2.0084307
• Log P: 2.008431
• 摩尔折射率: 95.5734 cm^3
• 极化性: 35.31186 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.93
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5